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BDBM682681

E3L034121
Internal ID: BDB034121
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB034121/BDB034121.sdf
Basic Properties
Compound ID
E3L034121
Internal ID
BDB034121
Molecular formula
C31H42FN5O3
Molecular weight
551.707000
Exact mass
551.327168
XLogP
3.6499
TPSA
69.3100
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
Ki < 60000.00000000 nM
2 activity record(s) imported
InChIKey
IXNJUANFKRAGTG-MHZLTWQESA-N
SMILES
O=C(c1ccc(O[C@H]2CCNC2)c(N2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
Aliases
BDBM682681 (preferred) [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-piperidin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone (source_name) BDBM682681 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P12830 CDH1;CDHE;UVO
Cadherin-1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM682681 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM682681 Open - 10.7270/Q2CC14ZD
PubChem CID166087207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(O[C@H]2CCNC2)c(N2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034121/BDB034121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034121/BDB034121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034121/BDB034121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034121/BDB034121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034121/BDB034121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682681 IC50 <60000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM682681 Ki <60000 nM Uncertain DOI: 10.7270/Q2CC14ZD 1